3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C21H18FN5O2S — CID 135912522

About 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 135912522) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 135912522
• Molecular Formula: C21H18FN5O2S
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.12
• IUPAC Name: 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(F)c2)n1
• InChI: InChI=1S/C21H18FN5O2S/c1-12(2)15-11-19(28)25-21(23-15)27-18(10-16(26-27)17-7-4-8-30-17)24-20(29)13-5-3-6-14(22)9-13/h3-12H,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: RRSGHXCDSCSLHB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The IUPAC name of 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 135912522) is 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(F)c2)n1.

What is the InChIKey of 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The InChIKey is RRSGHXCDSCSLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-12(2)15-11-19(28)25-21(23-15)27-18(10-16(26-27)17-7-4-8-30-17)24-20(29)13-5-3-6-14(22)9-13/h3-12H,1-2H3,(H,24,29)(H,23,25,28).

What are the key properties of 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 135912522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).